NPs Basic Information
|
Name |
3-Methylpentane
|
| Molecular Formula | C6H14 | |
| IUPAC Name* |
3-methylpentane
|
|
| SMILES |
CCC(C)CC
|
|
| InChI |
InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3
|
|
| InChIKey |
PFEOZHBOMNWTJB-UHFFFAOYSA-N
|
|
| Synonyms |
3-METHYLPENTANE; 96-14-0; Pentane, 3-methyl-; 3-Methyl-pentane; Diethylmethylmethane; XD8O3ML76T; CHEBI:88373; NSC-66497; 3-Methylpentane, analytical standard; UNII-XD8O3ML76T; HSDB 5300; 3-methyl pentane; EINECS 202-481-4; NSC 66497; AI3-28852; 1,2-DIMETHYLBUTENE; 3-Methylpentane, >=99%; (C2H5)2CHCH3; CHEMBL357767; DTXSID8052647; NSC66497; ZINC1693925; MFCD00009342; AKOS015841880; DB-057623; FT-0616168; M0383; Q223107; J-002021
|
|
| CAS | 96-14-0 | |
| PubChem CID | 7282 | |
| ChEMBL ID | CHEMBL357767 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 86.18 | ALogp: | 3.2 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 6 | QED Weighted: | 0.484 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.201 | MDCK Permeability: | 0.00002320 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.016 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.058 |
| 30% Bioavailability (F30%): | 0.166 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.99 | Plasma Protein Binding (PPB): | 83.78% |
| Volume Distribution (VD): | 1.815 | Fu: | 13.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.922 | CYP1A2-substrate: | 0.857 |
| CYP2C19-inhibitor: | 0.303 | CYP2C19-substrate: | 0.844 |
| CYP2C9-inhibitor: | 0.387 | CYP2C9-substrate: | 0.436 |
| CYP2D6-inhibitor: | 0.036 | CYP2D6-substrate: | 0.136 |
| CYP3A4-inhibitor: | 0.033 | CYP3A4-substrate: | 0.227 |
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ADMET: Excretion
| Clearance (CL): | 9.511 | Half-life (T1/2): | 0.528 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.024 |
| Drug-inuced Liver Injury (DILI): | 0.045 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.112 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.176 | Carcinogencity: | 0.12 |
| Eye Corrosion: | 0.992 | Eye Irritation: | 0.994 |
| Respiratory Toxicity: | 0.398 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC000768 |  |
0.519 | D0ZK8H |  |
0.296 | ||
| ENC000307 |  |
0.500 | D0A4JK |  |
0.227 | ||
| ENC001474 |  |
0.500 | D0U3IG |  |
0.208 | ||
| ENC000225 |  |
0.458 | D0Y3KG |  |
0.206 | ||
| ENC000396 |  |
0.435 | D0M1PQ |  |
0.206 | ||
| ENC000561 |  |
0.429 | D08QME |  |
0.205 | ||
| ENC001130 |  |
0.424 | D0B7OD |  |
0.191 | ||
| ENC001788 |  |
0.414 | D02KBD |  |
0.191 | ||
| ENC001138 |  |
0.407 | D00MYT |  |
0.188 | ||
| ENC000416 |  |
0.407 | D0F0YZ |  |
0.188 | ||